MMsINC Database Search


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MMsINC code: MMs01252560

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C16H17NO2S/c1-13-6-4-9-15(12-13)20(18,19)17-11-5-8-14-7-2-3-10-16(14)17/h2-4,6-7,9-10,12H,5,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2962 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.98186	SlogP: 3.13649	Reactive groups: 0

Topological Properties
Globularity: 0.104545	Sterimol/B1: 3.02823	Sterimol/B2: 3.74968	Sterimol/B3: 4.62987
Sterimol/B4: 6.27059	Sterimol/L: 12.5369

Surface and Volume Properties
Accessible surface: 487.35	Positive charged surface: 280.473	Negative charged surface: 206.877	Volume: 269
Hydrophobic surface: 432.911	Hydrophilic surface: 54.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.